CID 205020

17191-65-0

Structural Information

Molecular Formula

C₁₂H₁₅Cl₂NO₂

SMILES

CC1=CC(=CC(=C1)N(CCCl)CCCl)C(=O)O

InChI

InChI=1S/C12H15Cl2NO2/c1-9-6-10(12(16)17)8-11(7-9)15(4-2-13)5-3-14/h6-8H,2-5H2,1H3,(H,16,17)

InChIKey

XUOHIEMVNRNKFP-UHFFFAOYSA-N

Compound name

3-[bis(2-chloroethyl)amino]-5-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 275.04797 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	276.055246	158.2
[M+Na]+	298.037188	166.2
[M-H]-	274.040694	161.2
[M+NH4]+	293.081793	175.7
[M+K]+	314.011128	161.4
[M+H-H2O]+	258.045230	153.8
[M+HCOO]-	320.046171	172.0
[M+CH3COO]-	334.061821	200.6
[M+Na-2H]-	296.022636	160.1
[M]+	275.04742142	163.4
[M]-	275.04851858	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.